[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 666231
• 分子式: C23H37N3
• 平均质量: 355.55998
• 单一同位素质量: 355.2987482
• SMILES: N12[C@@H]([C@H](CN(Cc3c(CN4CCCC4)cccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H37N3/c1-24(18-22-11-8-16-26-15-5-4-12-23(22)26)17-20-9-2-3-10-21(20)19-25-13-6-7-14-25/h2-3,9-10,22-23H,4-8,11-19H2,1H3/t22-,23+/m0/s1
• InChIKey: PCVLHUQDSYKNNP-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[2-(1-pyrrolidinylmethyl)benzyl]methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.9481883
• LogD (pH = 7.4): -0.8783934
• Log P: 3.7009337
• 摩尔折射率: 112.6669 cm^3
• 极化性: 44.096386 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.31
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6